#------------------------------------------------------------------------------
#$Date: 2019-11-06 00:31:29 +0200 (Wed, 06 Nov 2019) $
#$Revision: 223361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/52/4515249.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4515249
loop_
_publ_author_name
'Li, Cheng-Peng'
'Zhou, Hang'
'Wang, Jia-Jun'
'Liu, Bo-Lan'
'Wang, Si'
'Yang, Xi'
'Wang, Zhong-Liang'
'Liu, Chun-Sen'
'Du, Miao'
'Zhou, Wuzong'
_publ_section_title
;
 Mechanism-Property Correlation in Coordination Polymer Crystals towards
 Design of Superior Sorbent.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b16386
_journal_year                    2019
_chemical_formula_sum            'C17 H12 Ag N6 O4 Re'
_chemical_formula_weight         658.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 102.8010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8123(4)
_cell_length_b                   13.7736(6)
_cell_length_c                   15.8082(7)
_cell_measurement_reflns_used    4829
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.59
_cell_volume                     2083.39(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11813
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.983
_exptl_absorpt_coefficient_mu    6.779
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         6.227
_refine_diff_density_min         -5.371
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3671
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0820P)²+81.8432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3226
_reflns_number_total             3671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b16386_si_002.cif
_cod_data_source_block           TJNU_244_Re
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4515249
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.317
_shelx_estimated_absorpt_t_max   0.344
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.44825(8) 0.58674(6) 0.04108(5) 0.0145(3) Uani 1 1 d . . . . .
Re1 Re 0.9434(3) 0.08105(17) 0.06843(11) 0.0985(9) Uani 0.5 1 d D U P A -1
O1 O 0.9765(17) 0.0179(10) 0.1600(7) 0.0971(15) Uani 0.5 1 d D U P A -1
O2 O 0.9240(17) 0.0057(9) -0.0160(7) 0.1001(15) Uani 0.5 1 d D U P A -1
O3 O 1.0697(13) 0.1593(10) 0.0667(11) 0.1003(15) Uani 0.5 1 d D U P A -1
O4 O 0.7916(12) 0.1420(11) 0.0611(10) 0.0992(15) Uani 0.5 1 d D U P A -1
Re2 Re 0.48423(14) 0.08282(8) 0.04642(7) 0.0354(4) Uani 0.5 1 d D U P B -2
O5 O 0.6484(9) 0.0422(9) 0.0685(8) 0.0383(13) Uani 0.5 1 d D U P B -2
O6 O 0.4824(13) 0.1997(6) 0.0752(8) 0.0364(13) Uani 0.5 1 d D U P B -2
O7 O 0.3898(12) 0.0181(8) 0.1027(7) 0.0381(13) Uani 0.5 1 d D U P B -2
O8 O 0.4149(12) 0.0717(9) -0.0594(5) 0.0371(13) Uani 0.5 1 d D U P B -2
N1 N 0.5530(9) 0.3384(7) 0.2300(6) 0.0149(19) Uani 1 1 d . . . . .
N2 N 0.3578(9) 0.4072(7) 0.1601(6) 0.017(2) Uani 1 1 d . . . . .
N3 N 0.4679(9) 0.4435(7) 0.1271(6) 0.0145(19) Uani 1 1 d . . . . .
N4 N 0.1769(10) 0.1788(8) 0.3660(7) 0.023(2) Uani 1 1 d . . . . .
N5 N 0.8447(10) 0.1559(7) 0.3883(6) 0.019(2) Uani 1 1 d . . . . .
N6 N 0.7374(11) 0.4153(8) 0.0739(7) 0.0288(14) Uani 1 1 d . U . . .
C1 C 0.4098(11) 0.3460(8) 0.2217(7) 0.014(2) Uani 1 1 d . . . . .
C2 C 0.5830(11) 0.4006(8) 0.1701(7) 0.015(2) Uani 1 1 d . . . . .
C3 C 0.3300(11) 0.2880(8) 0.2723(7) 0.015(2) Uani 1 1 d . . . . .
C4 C 0.3149(19) 0.1892(11) 0.2599(11) 0.044(4) Uani 1 1 d . . . . .
H4 H 0.357887 0.156591 0.219688 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2352(16) 0.1383(10) 0.3076(10) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.222168 0.070642 0.297391 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1909(18) 0.2744(10) 0.3753(11) 0.043(4) Uani 1 1 d . . . . .
H6 H 0.145088 0.305775 0.414807 0.052 Uiso 1 1 calc R U . . .
C7 C 0.2673(16) 0.3302(10) 0.3314(9) 0.034(3) Uani 1 1 d . . . . .
H7 H 0.276593 0.397972 0.342148 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6479(11) 0.2737(8) 0.2853(7) 0.016(2) Uani 1 1 d . . . . .
C9 C 0.6575(12) 0.2724(10) 0.3734(8) 0.023(3) Uani 1 1 d . . . . .
H9 H 0.598392 0.311343 0.399640 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7583(12) 0.2113(9) 0.4225(8) 0.024(3) Uani 1 1 d . . . . .
H10 H 0.765990 0.208883 0.483466 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8298(12) 0.1582(8) 0.3027(7) 0.019(2) Uani 1 1 d . . . . .
H11 H 0.890057 0.118743 0.277719 0.023 Uiso 1 1 calc R U . . .
C12 C 0.7320(11) 0.2145(8) 0.2479(7) 0.016(2) Uani 1 1 d . . . . .
H12 H 0.722716 0.212614 0.186842 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7240(13) 0.4194(10) 0.1557(9) 0.0284(14) Uani 1 1 d . U . . .
C14 C 0.8354(13) 0.4386(10) 0.2261(9) 0.0301(14) Uani 1 1 d . U . . .
H14 H 0.821945 0.442897 0.283691 0.036 Uiso 1 1 calc R U . . .
C15 C 0.9671(14) 0.4512(11) 0.2077(9) 0.0322(14) Uani 1 1 d . U . . .
H15 H 1.045166 0.466883 0.252947 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9839(15) 0.4410(11) 0.1244(9) 0.0326(14) Uani 1 1 d . U . . .
H16 H 1.073877 0.445065 0.111658 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8679(14) 0.4248(10) 0.0603(9) 0.0312(14) Uani 1 1 d . U . . .
H17 H 0.879645 0.419960 0.002343 0.037 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N6 Ag1 N5 149.4(4) 3_665 2_655
N6 Ag1 N3 113.4(4) 3_665 .
N5 Ag1 N3 96.6(3) 2_655 .
N6 Ag1 N4 93.8(4) 3_665 2
N5 Ag1 N4 90.1(3) 2_655 2
N3 Ag1 N4 94.3(3) . 2
N6 Ag1 Ag1 86.1(3) 3_665 3_665
N5 Ag1 Ag1 101.1(2) 2_655 3_665
N3 Ag1 Ag1 66.1(2) . 3_665
N4 Ag1 Ag1 158.2(3) 2 3_665
O3 Re1 O1 110.8(4) . .
O3 Re1 O2 110.3(4) . .
O1 Re1 O2 109.7(4) . .
O3 Re1 O4 109.2(4) . .
O1 Re1 O4 108.6(4) . .
O2 Re1 O4 108.2(4) . .
O8 Re2 O5 109.9(4) . .
O8 Re2 O6 109.5(3) . .
O5 Re2 O6 109.5(3) . .
O8 Re2 O7 109.4(3) . .
O5 Re2 O7 109.4(3) . .
O6 Re2 O7 109.1(4) . .
C2 N1 C1 105.0(9) . .
C2 N1 C8 127.2(9) . .
C1 N1 C8 127.7(9) . .
C1 N2 N3 107.7(9) . .
C2 N3 N2 107.1(9) . .
C2 N3 Ag1 128.0(7) . .
N2 N3 Ag1 122.7(7) . .
C5 N4 C6 116.6(11) . .
C5 N4 Ag1 123.6(8) . 2_545
C6 N4 Ag1 119.8(9) . 2_545
C11 N5 C10 117.5(10) . .
C11 N5 Ag1 112.9(7) . 2_645
C10 N5 Ag1 127.7(8) . 2_645
C13 N6 C17 116.9(12) . .
C13 N6 Ag1 123.0(9) . 3_665
C17 N6 Ag1 119.6(9) . 3_665
N2 C1 N1 109.9(9) . .
N2 C1 C3 126.1(10) . .
N1 C1 C3 123.9(9) . .
N3 C2 N1 110.3(9) . .
N3 C2 C13 124.6(10) . .
N1 C2 C13 125.1(10) . .
C7 C3 C4 118.0(12) . .
C7 C3 C1 121.2(10) . .
C4 C3 C1 120.7(11) . .
C3 C4 C5 118.4(13) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N4 C5 C4 123.5(13) . .
N4 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N4 C6 C7 123.8(13) . .
N4 C6 H6 118.1 . .
C7 C6 H6 118.1 . .
C3 C7 C6 119.5(12) . .
C3 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C9 C8 C12 120.8(10) . .
C9 C8 N1 120.9(10) . .
C12 C8 N1 118.3(10) . .
C8 C9 C10 116.9(11) . .
C8 C9 H9 121.6 . .
C10 C9 H9 121.6 . .
N5 C10 C9 123.5(11) . .
N5 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
N5 C11 C12 123.7(11) . .
N5 C11 H11 118.1 . .
C12 C11 H11 118.1 . .
C11 C12 C8 117.5(10) . .
C11 C12 H12 121.2 . .
C8 C12 H12 121.2 . .
N6 C13 C14 123.5(12) . .
N6 C13 C2 116.2(11) . .
C14 C13 C2 120.3(12) . .
C15 C14 C13 116.9(13) . .
C15 C14 H14 121.5 . .
C13 C14 H14 121.5 . .
C16 C15 C14 120.1(13) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 118.2(13) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
N6 C17 C16 124.1(13) . .
N6 C17 H17 117.9 . .
C16 C17 H17 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.271(11) 3_665
Ag1 N5 2.297(9) 2_655
Ag1 N3 2.380(9) .
Ag1 N4 2.464(9) 2
Ag1 Ag1 3.0020(16) 3_665
Re1 O3 1.647(9) .
Re1 O1 1.658(8) .
Re1 O2 1.668(8) .
Re1 O4 1.691(8) .
Re2 O8 1.667(7) .
Re2 O5 1.667(8) .
Re2 O6 1.674(8) .
Re2 O7 1.676(8) .
N1 C2 1.357(14) .
N1 C1 1.385(14) .
N1 C8 1.438(14) .
N2 C1 1.304(15) .
N2 N3 1.392(13) .
N3 C2 1.321(14) .
N4 C5 1.314(17) .
N4 C6 1.328(17) .
N5 C11 1.330(15) .
N5 C10 1.340(15) .
N6 C13 1.330(18) .
N6 C17 1.351(17) .
C1 C3 1.473(15) .
C2 C13 1.473(17) .
C3 C7 1.358(17) .
C3 C4 1.378(18) .
C4 C5 1.390(19) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.366(19) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.376(16) .
C8 C12 1.382(16) .
C9 C10 1.395(16) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.380(16) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.401(19) .
C14 C15 1.398(19) .
C14 H14 0.9500 .
C15 C16 1.37(2) .
C15 H15 0.9500 .
C16 C17 1.365(19) .
C16 H16 0.9500 .
C17 H17 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C12 H12 O6 0.95 2.62 3.246(16) 123.8
C12 H12 O4 0.95 2.44 3.290(18) 149.1
C11 H11 O1 0.95 2.61 3.511(18) 158.5
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C1 N2 N3 C2 1.0(12) .
C1 N2 N3 Ag1 -163.3(7) .
N3 N2 C1 N1 -1.2(12) .
N3 N2 C1 C3 -177.8(10) .
C2 N1 C1 N2 0.9(12) .
C8 N1 C1 N2 -174.8(10) .
C2 N1 C1 C3 177.6(10) .
C8 N1 C1 C3 1.9(18) .
N2 N3 C2 N1 -0.4(12) .
Ag1 N3 C2 N1 162.8(7) .
N2 N3 C2 C13 -179.4(11) .
Ag1 N3 C2 C13 -16.2(16) .
C1 N1 C2 N3 -0.3(12) .
C8 N1 C2 N3 175.4(10) .
C1 N1 C2 C13 178.7(11) .
C8 N1 C2 C13 -5.6(18) .
N2 C1 C3 C7 -70.5(17) .
N1 C1 C3 C7 113.4(14) .
N2 C1 C3 C4 108.4(16) .
N1 C1 C3 C4 -67.8(17) .
C7 C3 C4 C5 1(2) .
C1 C3 C4 C5 -178.2(14) .
C6 N4 C5 C4 4(2) .
Ag1 N4 C5 C4 -174.9(13) 2_545
C3 C4 C5 N4 -2(3) .
C5 N4 C6 C7 -4(3) .
Ag1 N4 C6 C7 174.9(13) 2_545
C4 C3 C7 C6 -1(2) .
C1 C3 C7 C6 178.1(14) .
N4 C6 C7 C3 2(3) .
C2 N1 C8 C9 128.8(12) .
C1 N1 C8 C9 -56.4(16) .
C2 N1 C8 C12 -49.6(16) .
C1 N1 C8 C12 125.2(12) .
C12 C8 C9 C10 1.9(18) .
N1 C8 C9 C10 -176.4(11) .
C11 N5 C10 C9 -1.8(19) .
Ag1 N5 C10 C9 161.0(10) 2_645
C8 C9 C10 N5 1(2) .
C10 N5 C11 C12 0.5(17) .
Ag1 N5 C11 C12 -164.8(9) 2_645
N5 C11 C12 C8 1.9(17) .
C9 C8 C12 C11 -3.1(17) .
N1 C8 C12 C11 175.2(10) .
C17 N6 C13 C14 4(2) .
Ag1 N6 C13 C14 -167.8(10) 3_665
C17 N6 C13 C2 -175.0(11) .
Ag1 N6 C13 C2 13.2(16) 3_665
N3 C2 C13 N6 -50.1(17) .
N1 C2 C13 N6 131.0(13) .
N3 C2 C13 C14 130.8(13) .
N1 C2 C13 C14 -48.0(18) .
N6 C13 C14 C15 -2(2) .
C2 C13 C14 C15 177.1(12) .
C13 C14 C15 C16 -2(2) .
C14 C15 C16 C17 4(2) .
C13 N6 C17 C16 -2(2) .
Ag1 N6 C17 C16 170.0(11) 3_665
C15 C16 C17 N6 -2(2) .
